2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2,4,6-trimethylphenyl)acetamide

C23H23N3O5S — CID 2943131

IUPAC2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C23H23N3O5S/c1-16-13-17(2)23(18(3)14-16)24-22(27)15-25(19-9-11-20(12-10-19)26(28)29)32(30,31)21-7-5-4-6-8-21/h4-14H,15H2,1-3H3,(H,24,27)
InChIKeyPUUKPYJPHACGQO-UHFFFAOYSA-N
MW453.52 g/mol
LogP4.35
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2,4,6-trimethylphenyl)acetamide

2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 2943131) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID2943131
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Name2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C23H23N3O5S/c1-16-13-17(2)23(18(3)14-16)24-22(27)15-25(19-9-11-20(12-10-19)26(28)29)32(30,31)21-7-5-4-6-8-21/h4-14H,15H2,1-3H3,(H,24,27)
InChIKeyPUUKPYJPHACGQO-UHFFFAOYSA-N
XLogP4.35
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3,4-dimethylphenyl)acetamide
CID 2889961
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 21372556
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 126330359
N-(2-hydrazinyl-2-oxoethyl)-N-(4-nitrophenyl)benzenesulfonamide
CID 91671587
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methylphenyl)methyl]acetamide
CID 2896431
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-bromophenyl)acetamide
CID 2889303
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-methylsulfanylphenyl)acetamide
CID 2928712
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethylphenyl)acetamide
CID 1118122
2-[methyl-(3-nitrophenyl)sulfonylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 26217769
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(4-phenoxyphenyl)acetamide
CID 30173217
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(2,4,6-trimethylphenyl)acetamide
CID 126148873
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2,4,6-trimethylphenyl)acetamide
CID 126121226

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2,4,6-trimethylphenyl)acetamide (CID 2943131) is 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c(C)c1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is PUUKPYJPHACGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-16-13-17(2)23(18(3)14-16)24-22(27)15-25(19-9-11-20(12-10-19)26(28)29)32(30,31)21-7-5-4-6-8-21/h4-14H,15H2,1-3H3,(H,24,27).
What are the key properties of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2,4,6-trimethylphenyl)acetamide?
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 453.52 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 2943131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).